[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate

C24H22O7 — CID 86707588

IUPAC[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate
SMILESO=C(CCO)Oc1ccc(-c2cc(O)cc(-c3ccc(OC(=O)CCO)cc3)c2)cc1
InChIInChI=1S/C24H22O7/c25-11-9-23(28)30-21-5-1-16(2-6-21)18-13-19(15-20(27)14-18)17-3-7-22(8-4-17)31-24(29)10-12-26/h1-8,13-15,25-27H,9-12H2
InChIKeyPJWTXGYKEUUPRZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.30
Rot. Bonds8

About [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate

[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate (PubChem CID 86707588) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate.

Molecular Properties

Compound Name[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate
PubChem CID86707588
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate
SMILESO=C(CCO)Oc1ccc(-c2cc(O)cc(-c3ccc(OC(=O)CCO)cc3)c2)cc1
InChIInChI=1S/C24H22O7/c25-11-9-23(28)30-21-5-1-16(2-6-21)18-13-19(15-20(27)14-18)17-3-7-22(8-4-17)31-24(29)10-12-26/h1-8,13-15,25-27H,9-12H2
InChIKeyPJWTXGYKEUUPRZ-UHFFFAOYSA-N
XLogP3.30
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
bis(4-methylphenyl) butanedioate
CID 14740597
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 57045611
5-O-[3-[3,5-bis[3,5-bis[(5-methoxy-5-oxopentanoyl)oxy]phenyl]phenyl]-5-(5-methoxy-5-oxopentanoyl)oxyphenyl] 1-O-methyl pentanedioate;5-O-[4-[3,5-bis[4-(5-methoxy-5-oxopentanoyl)oxyphenyl]phenyl]phenyl] 1-O-methyl pentanedioate;1,3,5-tris[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]benzene
CID 157497622
bis(4-methylphenyl) hexanedioate
CID 521615
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352

Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate?
The IUPAC name of [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate (CID 86707588) is [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate.
What is the SMILES notation for [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate?
The canonical SMILES for [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate is O=C(CCO)Oc1ccc(-c2cc(O)cc(-c3ccc(OC(=O)CCO)cc3)c2)cc1.
What is the InChIKey of [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate?
The InChIKey is PJWTXGYKEUUPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c25-11-9-23(28)30-21-5-1-16(2-6-21)18-13-19(15-20(27)14-18)17-3-7-22(8-4-17)31-24(29)10-12-26/h1-8,13-15,25-27H,9-12H2.
What are the key properties of [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate?
[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate has a molecular weight of 422.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate is sourced from PubChem (CID 86707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).